8000 Add support for PySCF with DM21 functional · Issue #335 · MolSSI/QCEngine · GitHub
[go: up one dir, main page]

Skip to content

Add support for PySCF with DM21 functional #335

Open

Description

@jchodera

Is your feature request related to a problem? Please describe.
We'd like to be able to perform QCEngine calculations using the new DM21 DFT functional.

Describe the solution you'd like
One possible solution (until DM21 is available in psi4) would be to add PySCF support with support for DM21.

Describe alternatives you've considered
Discussing potential psi4 support for DM21 here.

Additional context

Activity

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Metadata

Metadata

Assignees

No one assigned

    Labels

    No labels
    No labels

    Type

    No type

    Projects

    No projects

      Milestone

      No milestone

      Relationships

      None yet

      Development

      No branches or pull requests

      Issue actions

      0